2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid

C28H23ClN2O7 — CID 71265924

IUPAC2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1OCCO2)c1ccccc1Cl
InChIInChI=1S/C28H23ClN2O7/c1-16(19-4-2-3-5-22(19)29)37-28(34)31-23-15-30-38-25(23)21-11-10-20(26-27(21)36-13-12-35-26)18-8-6-17(7-9-18)14-24(32)33/h2-11,15-16H,12-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyIISDBIQTIAPKJE-UHFFFAOYSA-N
MW534.95 g/mol
LogP6.37
Rot. Bonds7

About 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid

2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid (PubChem CID 71265924) has the molecular formula C28H23ClN2O7 and a molecular weight of 534.95 g/mol. Its IUPAC name is 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
PubChem CID71265924
Molecular FormulaC28H23ClN2O7
Molecular Weight534.95 g/mol
Exact Mass534.12
IUPAC Name2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1OCCO2)c1ccccc1Cl
InChIInChI=1S/C28H23ClN2O7/c1-16(19-4-2-3-5-22(19)29)37-28(34)31-23-15-30-38-25(23)21-11-10-20(26-27(21)36-13-12-35-26)18-8-6-17(7-9-18)14-24(32)33/h2-11,15-16H,12-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyIISDBIQTIAPKJE-UHFFFAOYSA-N
XLogP6.37
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 71265159
CID 71265159
CID 71265162
CID 71265162
CID 71265163
CID 71265163
CID 71265164
CID 71265164
CID 71265167
CID 71265167
CID 71265168
CID 71265168
CID 71265181
CID 71265181
CID 71265191
CID 71265191
CID 71265194
CID 71265194
CID 71265195
CID 71265195
CID 71265198
CID 71265198
CID 71265199
CID 71265199

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid (CID 71265924) is 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1OCCO2)c1ccccc1Cl.
What is the InChIKey of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
The InChIKey is IISDBIQTIAPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O7/c1-16(19-4-2-3-5-22(19)29)37-28(34)31-23-15-30-38-25(23)21-11-10-20(26-27(21)36-13-12-35-26)18-8-6-17(7-9-18)14-24(32)33/h2-11,15-16H,12-14H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid has a molecular weight of 534.95 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 71265924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).